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- W4309287913 abstract "Transfer hydrogenation of azobenzene with ammonia borane mediated by pincer bismuth complex 1 was systematically investigated through density functional theory calculations. An unusual metal-ligand cooperation mechanism was disclosed, in which the saturation/regeneration of the C=N functional group on the pincer ligand plays an essential role. The reaction is initiated by the hydrogenation of the C=N bond (saturation) with ammonia borane to afford 3CN , which is the rate-determining step with Gibbs energy barrier (ΔG≠ ) and Gibbs reaction energy (ΔG) of 25.6 and -7.3 kcal/mol, respectively. 3CN is then converted to a Bi-H intermediate through a water-bridged pathway, which is followed up with the transfer hydrogenation of azobenzene to produce the final product N,N'-diphenylhydrazine and regenerate the catalyst. Finally, the catalyst could be improved by substituting the phenyl group for the tert-butyl group on the pincer ligand, where the ΔG≠ value (rate-determining step) decreases to 24.0 kcal/mol." @default.
- W4309287913 created "2022-11-25" @default.
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- W4309287913 date "2022-12-03" @default.
- W4309287913 modified "2023-10-18" @default.
- W4309287913 title "Catalytic Mechanisms of Transfer Hydrogenation of Azobenzene with Ammonia Borane by Pincer Bismuth Complex: Crucial Role of C=N Functional Group on the Pincer Ligand" @default.
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- W4309287913 doi "https://doi.org/10.1002/asia.202201069" @default.
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